PQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.38Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N6 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C14 | sing | 1.47Å | 1.45Å | |
| C4 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| N5 | N6 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | F11 | sing | 1.35Å | 1.34Å | |
| C10 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | O15 | doub | 1.22Å | 1.21Å | |
| C14 | C16 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | O21 | sing | 1.36Å | 1.36Å | |
| C20 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C23 | O25 | sing | 1.43Å | 1.43Å | |
| C23 | C26 | sing | 1.53Å | 1.51Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C26 | O27 | sing | 1.43Å | 1.42Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 106.1° | 120.0° |
| C2 | N1 | HN12 | 126.7° | 120.0° |
| N1 | C2 | C3 | 126.7° | 126.5° |
| N1 | C2 | N6 | 126.8° | 126.5° |
| HN11 | N1 | HN12 | 106.2° | 120.0° |
| C3 | C2 | N6 | 106.4° | 107.0° |
| C2 | C3 | C4 | 107.7° | 106.9° |
| C2 | C3 | C14 | 125.5° | 126.6° |
| C2 | N6 | N5 | 109.2° | 108.5° |
| C2 | N6 | C7 | 124.9° | 125.7° |
| C4 | C3 | C14 | 126.8° | 126.5° |
| C3 | C4 | N5 | 107.8° | 108.3° |
| C3 | C4 | H4 | 129.6° | 125.8° |
| C3 | C14 | O15 | 119.5° | 120.0° |
| C3 | C14 | C16 | 118.5° | 120.0° |
| N5 | C4 | H4 | 122.6° | 125.9° |
| C4 | N5 | N6 | 108.8° | 109.3° |
| N5 | N6 | C7 | 125.7° | 125.7° |
| N6 | C7 | C8 | 114.6° | 120.1° |
| N6 | C7 | C13 | 125.4° | 120.0° |
| C8 | C7 | C13 | 120.0° | 119.9° |
| C7 | C8 | C9 | 121.4° | 119.9° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C7 | C13 | C12 | 118.5° | 120.0° |
| C7 | C13 | H13 | 120.9° | 120.0° |
| C9 | C8 | H8 | 118.6° | 120.1° |
| C8 | C9 | C10 | 118.9° | 120.1° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C10 | C9 | H9 | 120.5° | 119.9° |
| C9 | C10 | F11 | 117.8° | 120.0° |
| C9 | C10 | C12 | 120.6° | 120.1° |
| F11 | C10 | C12 | 121.6° | 119.9° |
| C10 | C12 | C13 | 120.6° | 120.0° |
| C10 | C12 | H12 | 120.1° | 120.0° |
| C13 | C12 | H12 | 119.3° | 120.0° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| O15 | C14 | C16 | 121.9° | 120.0° |
| C14 | C16 | C17 | 120.0° | 120.1° |
| C14 | C16 | C28 | 119.6° | 120.2° |
| C17 | C16 | C28 | 120.4° | 119.7° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H17 | 120.8° | 120.0° |
| C16 | C28 | C20 | 120.2° | 119.8° |
| C16 | C28 | H28 | 120.1° | 120.1° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.2° |
| C17 | C18 | H18 | 119.4° | 119.9° |
| C19 | C18 | H18 | 120.4° | 119.9° |
| C18 | C19 | C20 | 121.2° | 120.2° |
| C18 | C19 | H19 | 119.3° | 119.8° |
| C20 | C19 | H19 | 119.6° | 119.9° |
| C19 | C20 | O21 | 118.4° | 119.9° |
| C19 | C20 | C28 | 118.5° | 120.1° |
| O21 | C20 | C28 | 123.1° | 120.0° |
| C20 | O21 | C22 | 114.5° | 106.8° |
| C20 | C28 | H28 | 119.7° | 120.1° |
| O21 | C22 | C23 | 111.4° | 109.5° |
| O21 | C22 | H221 | 111.5° | 109.4° |
| O21 | C22 | H222 | 111.5° | 109.5° |
| C23 | C22 | H221 | 111.5° | 109.4° |
| C23 | C22 | H222 | 111.5° | 109.5° |
| C22 | C23 | O25 | 113.9° | 109.5° |
| C22 | C23 | C26 | 110.2° | 109.5° |
| C22 | C23 | H23 | 104.1° | 109.5° |
| H221 | C22 | H222 | 98.9° | 109.5° |
| O25 | C23 | C26 | 103.0° | 109.5° |
| O25 | C23 | H23 | 111.2° | 109.4° |
| C23 | O25 | H25 | 113.9° | 106.7° |
| C26 | C23 | H23 | 114.9° | 109.5° |
| C23 | C26 | O27 | 105.1° | 109.5° |
| C23 | C26 | H261 | 113.9° | 109.4° |
| C23 | C26 | H262 | 113.9° | 109.4° |
| O27 | C26 | H261 | 113.8° | 109.5° |
| O27 | C26 | H262 | 113.9° | 109.5° |
| C26 | O27 | H27 | 105.1° | 106.8° |
| H261 | C26 | H262 | 96.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 137.0° | 179.8° |
| N1 | C2 | C3 | N6 | 179.9° | 179.7° |
| N1 | C2 | C3 | C4 | 179.7° | 179.8° |
| N1 | C2 | C3 | C14 | 0.4° | 0.3° |
| N1 | C2 | N6 | N5 | 178.9° | 180.0° |
| N1 | C2 | N6 | C7 | 3.3° | 0.1° |
| HN11 | N1 | C2 | C3 | 54.7° | 179.6° |
| HN11 | N1 | C2 | N6 | 125.4° | 0.0° |
| HN12 | N1 | C2 | C3 | 180.0° | 0.5° |
| HN12 | N1 | C2 | N6 | 0.2° | 179.8° |
| C2 | C3 | C4 | C14 | 179.3° | 179.5° |
| C2 | C3 | C4 | N5 | 0.6° | 0.4° |
| C2 | C3 | C4 | H4 | 179.4° | 179.8° |
| C3 | C2 | N6 | N5 | 1.3° | 0.3° |
| C3 | C2 | N6 | C7 | 176.8° | 179.8° |
| C2 | C3 | C14 | O15 | 11.1° | 6.5° |
| C2 | C3 | C14 | C16 | 171.0° | 173.6° |
| N6 | C2 | C3 | C4 | 0.5° | 0.5° |
| N6 | C2 | C3 | C14 | 179.7° | 180.0° |
| C2 | N6 | N5 | C4 | 1.7° | 0.1° |
| C2 | N6 | N5 | C7 | 175.5° | 179.9° |
| C2 | N6 | C7 | C8 | 68.8° | 39.9° |
| C2 | N6 | C7 | C13 | 113.9° | 140.3° |
| C3 | C4 | N5 | H4 | 180.0° | 179.7° |
| C3 | C4 | N5 | N6 | 1.4° | 0.2° |
| C4 | C3 | C14 | O15 | 168.1° | 174.1° |
| C4 | C3 | C14 | C16 | 9.8° | 5.8° |
| C14 | C3 | C4 | N5 | 178.7° | 179.9° |
| C14 | C3 | C4 | H4 | 1.3° | 0.3° |
| C3 | C14 | O15 | C16 | 177.8° | 179.9° |
| C3 | C14 | C16 | C17 | 52.6° | 28.0° |
| C3 | C14 | C16 | C28 | 126.7° | 151.7° |
| C4 | N5 | N6 | C7 | 177.2° | 179.9° |
| H4 | C4 | N5 | N6 | 178.6° | 180.0° |
| N5 | N6 | C7 | C8 | 106.0° | 139.9° |
| N5 | N6 | C7 | C13 | 71.3° | 39.8° |
| N6 | C7 | C8 | C13 | 177.5° | 179.7° |
| N6 | C7 | C8 | C9 | 179.6° | 179.7° |
| N6 | C7 | C8 | H8 | 0.4° | 0.2° |
| N6 | C7 | C13 | C12 | 178.7° | 180.0° |
| N6 | C7 | C13 | H13 | 1.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.5° |
| C7 | C8 | C9 | C10 | 1.5° | 0.5° |
| C7 | C8 | C9 | H9 | 178.5° | 179.7° |
| C8 | C7 | C13 | C12 | 1.5° | 0.3° |
| C8 | C7 | C13 | H13 | 178.5° | 179.8° |
| C13 | C7 | C8 | C9 | 2.1° | 0.6° |
| C13 | C7 | C8 | H8 | 177.9° | 179.9° |
| C7 | C13 | C12 | C10 | 0.5° | 0.0° |
| C7 | C13 | C12 | H13 | 180.0° | 179.9° |
| C7 | C13 | C12 | H12 | 179.5° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | F11 | 179.6° | 179.7° |
| C8 | C9 | C10 | C12 | 0.5° | 0.2° |
| H8 | C8 | C9 | C10 | 178.5° | 180.0° |
| H8 | C8 | C9 | H9 | 1.5° | 0.2° |
| C9 | C10 | F11 | C12 | 180.0° | 179.9° |
| C9 | C10 | C12 | C13 | 0.1° | 0.1° |
| C9 | C10 | C12 | H12 | 179.9° | 180.0° |
| H9 | C9 | C10 | F11 | 0.4° | 0.1° |
| H9 | C9 | C10 | C12 | 179.6° | 179.9° |
| F11 | C10 | C12 | C13 | 179.9° | 180.0° |
| F11 | C10 | C12 | H12 | 0.1° | 0.1° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | H13 | 179.5° | 179.9° |
| H12 | C12 | C13 | H13 | 0.5° | 0.0° |
| O15 | C14 | C16 | C17 | 129.6° | 152.0° |
| O15 | C14 | C16 | C28 | 51.1° | 28.2° |
| C14 | C16 | C17 | C28 | 179.3° | 179.7° |
| C14 | C16 | C17 | C18 | 179.7° | 180.0° |
| C14 | C16 | C17 | H17 | 0.3° | 0.0° |
| C14 | C16 | C28 | C20 | 179.9° | 179.7° |
| C14 | C16 | C28 | H28 | 0.1° | 0.2° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C28 | C20 | 0.8° | 0.5° |
| C17 | C16 | C28 | H28 | 179.2° | 180.0° |
| C28 | C16 | C17 | C18 | 0.4° | 0.2° |
| C28 | C16 | C17 | H17 | 179.6° | 179.8° |
| C16 | C28 | C20 | C19 | 0.9° | 0.5° |
| C16 | C28 | C20 | O21 | 179.7° | 179.7° |
| C16 | C28 | C20 | H28 | 180.0° | 179.5° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.4° | 180.0° |
| C18 | C19 | C20 | C28 | 0.6° | 0.3° |
| H18 | C18 | C19 | C20 | 179.8° | 180.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| C19 | C20 | O21 | C28 | 178.8° | 179.7° |
| C19 | C20 | O21 | C22 | 148.2° | 0.0° |
| C19 | C20 | C28 | H28 | 179.1° | 180.0° |
| H19 | C19 | C20 | O21 | 0.6° | 0.0° |
| H19 | C19 | C20 | C28 | 179.4° | 179.7° |
| C20 | O21 | C22 | C23 | 174.3° | 180.0° |
| C20 | O21 | C22 | H221 | 60.4° | 60.1° |
| C20 | O21 | C22 | H222 | 49.0° | 60.0° |
| O21 | C20 | C28 | H28 | 0.3° | 0.2° |
| C28 | C20 | O21 | C22 | 33.1° | 179.7° |
| O21 | C22 | C23 | H221 | 125.3° | 119.9° |
| O21 | C22 | C23 | H222 | 125.3° | 120.1° |
| O21 | C22 | H221 | H222 | 117.4° | 120.1° |
| O21 | C22 | C23 | O25 | 11.9° | 64.9° |
| O21 | C22 | C23 | C26 | 103.3° | 175.0° |
| O21 | C22 | C23 | H23 | 133.1° | 55.0° |
| C23 | C22 | H221 | H222 | 117.4° | 120.0° |
| C22 | C23 | O25 | C26 | 119.3° | 120.1° |
| C22 | C23 | O25 | H23 | 117.2° | 120.0° |
| C22 | C23 | C26 | H23 | 117.1° | 120.0° |
| C22 | C23 | O25 | H25 | 180.0° | 60.0° |
| C22 | C23 | C26 | O27 | 92.7° | 175.0° |
| C22 | C23 | C26 | H261 | 32.5° | 65.0° |
| C22 | C23 | C26 | H262 | 142.0° | 55.0° |
| H221 | C22 | C23 | O25 | 113.4° | 55.0° |
| H221 | C22 | C23 | C26 | 131.5° | 65.0° |
| H221 | C22 | C23 | H23 | 7.8° | 174.9° |
| H222 | C22 | C23 | O25 | 137.1° | 175.0° |
| H222 | C22 | C23 | C26 | 22.0° | 55.0° |
| H222 | C22 | C23 | H23 | 101.6° | 65.1° |
| O25 | C23 | C26 | H23 | 121.0° | 119.9° |
| O25 | C23 | C26 | O27 | 145.4° | 65.0° |
| O25 | C23 | C26 | H261 | 89.3° | 55.1° |
| O25 | C23 | C26 | H262 | 20.1° | 175.0° |
| C26 | C23 | O25 | H25 | 60.7° | 60.0° |
| C23 | C26 | O27 | H261 | 125.3° | 120.0° |
| C23 | C26 | O27 | H262 | 125.3° | 120.0° |
| C23 | C26 | H261 | H262 | 119.8° | 119.9° |
| C23 | C26 | O27 | H27 | 180.0° | 180.0° |
| H23 | C23 | O25 | H25 | 62.8° | 180.0° |
| H23 | C23 | C26 | O27 | 24.4° | 54.9° |
| H23 | C23 | C26 | H261 | 149.6° | 175.0° |
| H23 | C23 | C26 | H262 | 100.9° | 65.1° |
| O27 | C26 | H261 | H262 | 119.8° | 120.0° |
| H261 | C26 | O27 | H27 | 54.7° | 60.0° |
| H262 | C26 | O27 | H27 | 54.7° | 60.0° |
